ArticleInternational journal of molecular sciences2023
Investigating the Mechanism of Ni-Catalyzed Coupling of Photoredox-Generated Alkyl Radicals and Aryl Bromides: A Computational Study.
Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Terminal Selective Arylation of Inert Alkanes via Radical-Organometallic Crossover.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Mechanism of Ni-Catalyzed Photochemical Halogen Atom-Mediated C(spJournal of the American Chemical Society · 2024Article
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Authors and funding
5 authors.
Funding
Abstract
Photoredox catalysis has emerged as an alternative to classical cross-coupling reactions, promoting new reactivities. Recently, the use of widely abundant alcohols and aryl bromides as coupling reagents was demonstrated to promote efficient coupling through the Ir/Ni dual photoredox catalytic cycle. However, the mechanism underlying this transformation is still unexplored, and here we report a comprehensive computational study of the catalytic cycle. We have shown that nickel catalysts can promote this reactivity very efficiently through DFT calculations. Two different mechanistic scenarios were explored, suggesting that two catalytic cycles operate simultaneously depending on the concentration of the alkyl radical.
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